6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C48H60FN13O4 — CID 176911114

About 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 176911114) has the molecular formula C48H60FN13O4 and a molecular weight of 902.09 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 176911114
• Molecular Formula: C48H60FN13O4
• Molecular Weight: 902.09 g/mol
• Exact Mass: 901.49
• IUPAC Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C48H60FN13O4/c1-33-40-30-51-48(56-46(40)62(37-9-3-4-10-37)47(65)45(33)34(2)63)55-41-13-12-39(29-50-41)58-20-22-60(23-21-58)44(64)14-25-66-26-24-57-16-18-59(19-17-57)43-28-42(52-32-53-43)54-36-8-6-15-61(31-36)38-11-5-7-35(49)27-38/h5,7,11-13,27-30,32,36-37H,3-4,6,8-10,14-26,31H2,1-2H3,(H,52,53,54)(H,50,51,55,56)/t36-/m1/s1
• InChIKey: ILQODIBBGRLYEY-PSXMRANNSA-N
• XLogP: 5.44
• TPSA: 170.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 176911114) is 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ILQODIBBGRLYEY-PSXMRANNSA-N. The full InChI is InChI=1S/C48H60FN13O4/c1-33-40-30-51-48(56-46(40)62(37-9-3-4-10-37)47(65)45(33)34(2)63)55-41-13-12-39(29-50-41)58-20-22-60(23-21-58)44(64)14-25-66-26-24-57-16-18-59(19-17-57)43-28-42(52-32-53-43)54-36-8-6-15-61(31-36)38-11-5-7-35(49)27-38/h5,7,11-13,27-30,32,36-37H,3-4,6,8-10,14-26,31H2,1-2H3,(H,52,53,54)(H,50,51,55,56)/t36-/m1/s1.

What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 902.09 g/mol, XLogP of 5.44, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-2-[[5-[4-[3-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176911114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).